REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jtp_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVQLQASGGG SVQAGGSLRL ScAASGYTIG PYcMGWFRQA PGKEREGVAA DATA SEQUENCE INMGGGITYY ADSVKGRFTI SQDNAKNTVY LLMNSLEPED TAIYYcAADS DATA SEQUENCE TIYASYYEcG HGLSTGGYGY DSWGQGTQVT VSSRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.217 176.300 -0.138 0.000 2.045 1 D CA 0.000 53.937 54.000 -0.104 0.000 0.868 1 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 2 V N -1.657 118.129 119.914 -0.214 0.000 3.036 2 V HA 0.707 4.835 4.120 0.014 0.000 0.308 2 V C -0.065 175.986 176.094 -0.072 0.000 1.070 2 V CA -0.225 61.918 62.300 -0.260 0.000 1.056 2 V CB 1.715 33.128 31.823 -0.684 0.000 1.084 2 V HN 0.151 nan 8.190 nan 0.000 0.471 3 Q N 1.343 121.152 119.800 0.014 0.000 2.359 3 Q HA 0.654 5.002 4.340 0.014 0.000 0.274 3 Q C -1.691 174.362 176.000 0.088 0.000 1.074 3 Q CA -0.728 55.105 55.803 0.049 0.000 0.810 3 Q CB 2.507 31.266 28.738 0.036 0.000 1.342 3 Q HN 0.854 nan 8.270 nan 0.000 0.427 4 L N 2.946 124.213 121.223 0.073 0.000 2.298 4 L HA 0.472 4.820 4.340 0.014 0.000 0.284 4 L C -0.738 176.158 176.870 0.043 0.000 1.013 4 L CA -0.462 54.405 54.840 0.045 0.000 0.824 4 L CB 1.640 43.706 42.059 0.012 0.000 1.221 4 L HN 0.498 nan 8.230 nan 0.000 0.418 5 Q N 2.739 122.561 119.800 0.036 0.000 2.333 5 Q HA 0.679 5.028 4.340 0.014 0.000 0.268 5 Q C -0.648 175.390 176.000 0.063 0.000 1.007 5 Q CA -0.507 55.328 55.803 0.053 0.000 0.810 5 Q CB 2.826 31.594 28.738 0.051 0.000 1.264 5 Q HN 0.745 nan 8.270 nan 0.000 0.452 6 A N 2.006 124.884 122.820 0.097 0.000 2.320 6 A HA 0.863 5.191 4.320 0.014 0.000 0.334 6 A C -0.580 177.091 177.584 0.144 0.000 1.147 6 A CA -0.401 51.736 52.037 0.166 0.000 0.820 6 A CB 1.361 20.506 19.000 0.241 0.000 1.218 6 A HN 0.634 nan 8.150 nan 0.000 0.482 7 S N -0.916 114.878 115.700 0.157 0.000 2.618 7 S HA 0.924 5.402 4.470 0.014 0.000 0.277 7 S C 0.114 174.755 174.600 0.068 0.000 1.138 7 S CA 0.070 58.328 58.200 0.097 0.000 0.844 7 S CB 1.701 64.953 63.200 0.086 0.000 1.127 7 S HN 2.545 nan 8.310 nan 0.000 0.474 8 G N -0.259 108.554 108.800 0.023 0.000 2.582 8 G HA2 0.450 4.418 3.960 0.014 0.000 0.222 8 G HA3 0.450 4.418 3.960 0.014 0.000 0.222 8 G C 0.133 175.001 174.900 -0.054 0.000 1.311 8 G CA -0.146 44.935 45.100 -0.031 0.000 0.915 8 G HN 2.259 nan 8.290 nan 0.000 0.528 9 G N -2.275 106.458 108.800 -0.110 0.000 2.549 9 G HA2 0.520 4.488 3.960 0.014 0.000 0.404 9 G HA3 0.520 4.488 3.960 0.014 0.000 0.404 9 G C 0.862 175.714 174.900 -0.080 0.000 1.292 9 G CA 1.000 46.031 45.100 -0.115 0.000 0.935 9 G HN 3.268 nan 8.290 nan 0.000 0.512 10 G N -1.889 106.876 108.800 -0.060 0.000 2.378 10 G HA2 0.508 4.476 3.960 0.014 0.000 0.198 10 G HA3 0.508 4.476 3.960 0.014 0.000 0.198 10 G C 0.185 175.063 174.900 -0.038 0.000 1.223 10 G CA 0.800 45.877 45.100 -0.037 0.000 1.088 10 G HN 2.752 nan 8.290 nan 0.000 0.530 11 S N -1.338 114.345 115.700 -0.028 0.000 2.549 11 S HA 0.855 5.334 4.470 0.014 0.000 0.297 11 S C -0.408 174.173 174.600 -0.030 0.000 1.115 11 S CA 0.046 58.233 58.200 -0.022 0.000 1.059 11 S CB 2.006 65.201 63.200 -0.009 0.000 1.046 11 S HN 2.298 nan 8.310 nan 0.000 0.506 12 V N 1.706 121.604 119.914 -0.027 0.000 3.077 12 V HA 0.440 4.569 4.120 0.014 0.000 0.299 12 V C -1.160 174.924 176.094 -0.016 0.000 1.276 12 V CA -0.662 61.620 62.300 -0.030 0.000 0.993 12 V CB 2.074 33.866 31.823 -0.051 0.000 1.076 12 V HN 1.158 nan 8.190 nan 0.000 0.434 13 Q N 3.752 123.543 119.800 -0.014 0.000 2.340 13 Q HA 0.678 5.027 4.340 0.014 0.000 0.249 13 Q C 0.319 176.317 176.000 -0.002 0.000 0.957 13 Q CA 0.271 56.070 55.803 -0.006 0.000 0.882 13 Q CB 1.505 30.239 28.738 -0.006 0.000 1.235 13 Q HN 1.355 nan 8.270 nan 0.000 0.439 14 A N 2.357 125.180 122.820 0.006 0.000 2.555 14 A HA 0.361 4.689 4.320 0.014 0.000 0.233 14 A C 1.168 178.756 177.584 0.007 0.000 1.060 14 A CA 0.793 52.837 52.037 0.012 0.000 0.759 14 A CB -0.653 18.357 19.000 0.016 0.000 0.995 14 A HN 1.375 nan 8.150 nan 0.000 0.506 15 G N 0.994 109.800 108.800 0.011 0.000 2.241 15 G HA2 -0.017 3.952 3.960 0.014 0.000 0.244 15 G HA3 -0.017 3.952 3.960 0.014 0.000 0.244 15 G C 1.064 175.963 174.900 -0.002 0.000 0.998 15 G CA 0.600 45.703 45.100 0.006 0.000 0.621 15 G HN 2.010 nan 8.290 nan 0.000 0.519 16 G N -0.312 108.482 108.800 -0.009 0.000 2.588 16 G HA2 0.583 4.551 3.960 0.014 0.000 0.278 16 G HA3 0.583 4.551 3.960 0.014 0.000 0.278 16 G C -0.025 174.852 174.900 -0.039 0.000 1.307 16 G CA 0.810 45.895 45.100 -0.025 0.000 1.016 16 G HN 1.028 nan 8.290 nan 0.000 0.503 17 S N -1.407 114.256 115.700 -0.062 0.000 2.570 17 S HA 0.722 5.200 4.470 0.014 0.000 0.286 17 S C -0.797 173.723 174.600 -0.133 0.000 1.099 17 S CA -0.407 57.735 58.200 -0.097 0.000 0.913 17 S CB 1.694 64.843 63.200 -0.085 0.000 1.085 17 S HN 0.469 nan 8.310 nan 0.000 0.480 18 L N 1.563 122.665 121.223 -0.201 0.000 2.434 18 L HA 0.627 4.975 4.340 0.014 0.000 0.260 18 L C -0.575 176.129 176.870 -0.277 0.000 0.983 18 L CA -0.667 54.037 54.840 -0.226 0.000 0.820 18 L CB 2.379 44.273 42.059 -0.275 0.000 1.361 18 L HN 0.519 nan 8.230 nan 0.000 0.410 19 R N 2.564 122.929 120.500 -0.225 0.000 2.439 19 R HA 0.709 5.057 4.340 0.014 0.000 0.310 19 R C -1.697 174.474 176.300 -0.214 0.000 0.955 19 R CA -0.534 55.436 56.100 -0.217 0.000 0.853 19 R CB 1.258 31.485 30.300 -0.122 0.000 1.171 19 R HN 0.572 nan 8.270 nan 0.000 0.449 20 L N 2.701 123.719 121.223 -0.343 0.000 2.344 20 L HA 0.557 4.905 4.340 0.014 0.000 0.272 20 L C 0.015 176.844 176.870 -0.068 0.000 1.035 20 L CA -0.791 53.851 54.840 -0.330 0.000 0.807 20 L CB 1.936 43.508 42.059 -0.811 0.000 1.237 20 L HN 0.770 nan 8.230 nan 0.000 0.442 21 S N 0.176 115.972 115.700 0.161 0.000 2.570 21 S HA 0.690 5.168 4.470 0.014 0.000 0.286 21 S C -1.087 173.715 174.600 0.336 0.000 1.099 21 S CA -0.801 57.545 58.200 0.245 0.000 0.913 21 S CB 2.018 65.348 63.200 0.217 0.000 1.085 21 S HN 0.734 nan 8.310 nan 0.000 0.480 22 c N 2.056 120.752 118.600 0.160 0.000 2.607 22 c HA 0.825 5.404 4.570 0.014 0.000 0.350 22 c C -0.323 173.722 174.090 -0.076 0.000 1.101 22 c CA 0.122 56.472 56.329 0.035 0.000 1.282 22 c CB 0.086 42.486 42.510 -0.182 0.000 1.825 22 c HN 1.322 nan 8.230 nan 0.000 0.460 23 A N 4.365 127.162 122.820 -0.039 0.000 2.288 23 A HA 0.862 5.190 4.320 0.014 0.000 0.320 23 A C -0.024 177.551 177.584 -0.016 0.000 1.217 23 A CA 0.023 52.036 52.037 -0.040 0.000 0.840 23 A CB 0.967 19.965 19.000 -0.003 0.000 1.179 23 A HN 1.880 nan 8.150 nan 0.000 0.504 24 A N 2.444 125.248 122.820 -0.026 0.000 2.274 24 A HA 0.719 5.047 4.320 0.014 0.000 0.309 24 A C 0.408 178.068 177.584 0.127 0.000 1.226 24 A CA 0.131 52.196 52.037 0.046 0.000 0.853 24 A CB 0.205 19.147 19.000 -0.098 0.000 1.146 24 A HN 1.784 nan 8.150 nan 0.000 0.518 25 S N 0.989 116.800 115.700 0.185 0.000 2.599 25 S HA 0.807 5.285 4.470 0.014 0.000 0.287 25 S C 0.590 175.269 174.600 0.133 0.000 1.105 25 S CA -0.030 58.258 58.200 0.147 0.000 0.899 25 S CB 1.518 64.763 63.200 0.074 0.000 1.100 25 S HN 2.497 nan 8.310 nan 0.000 0.482 26 G N -0.369 108.473 108.800 0.070 0.000 2.175 26 G HA2 -0.209 3.759 3.960 0.014 0.000 0.244 26 G HA3 -0.209 3.759 3.960 0.014 0.000 0.244 26 G C -0.355 174.481 174.900 -0.106 0.000 0.982 26 G CA 0.008 45.084 45.100 -0.041 0.000 0.641 26 G HN 0.737 nan 8.290 nan 0.000 0.527 27 Y N 0.865 121.158 120.300 -0.012 0.000 2.320 27 Y HA 0.490 5.047 4.550 0.011 0.000 0.324 27 Y C 1.953 177.847 175.900 -0.009 0.000 1.190 27 Y CA 0.575 58.667 58.100 -0.013 0.000 1.215 27 Y CB 1.730 40.181 38.460 -0.015 0.000 1.221 27 Y HN 0.195 nan 8.280 nan 0.000 0.486 28 T N -1.541 113.098 114.554 0.142 0.000 3.071 28 T HA 0.319 4.677 4.350 0.014 0.000 0.239 28 T C 0.199 174.957 174.700 0.096 0.000 0.997 28 T CA 0.292 62.442 62.100 0.083 0.000 1.134 28 T CB 0.397 69.288 68.868 0.039 0.000 0.928 28 T HN 0.223 nan 8.240 nan 0.000 0.453 29 I N 2.289 122.931 120.570 0.120 0.000 2.436 29 I HA 0.673 4.851 4.170 0.014 0.000 0.289 29 I C 1.041 177.248 176.117 0.150 0.000 1.010 29 I CA -0.130 61.231 61.300 0.101 0.000 1.098 29 I CB 0.417 38.460 38.000 0.072 0.000 1.266 29 I HN 0.796 nan 8.210 nan 0.000 0.434 30 G N 8.101 116.937 108.800 0.060 0.000 2.610 30 G HA2 -0.075 3.893 3.960 0.014 0.000 0.304 30 G HA3 -0.075 3.893 3.960 0.014 0.000 0.304 30 G C -3.120 171.587 174.900 -0.322 0.000 1.309 30 G CA -0.950 44.132 45.100 -0.030 0.000 0.906 30 G HN 0.473 nan 8.290 nan 0.000 0.521 31 P HA 0.220 nan 4.420 nan 0.000 0.274 31 P C 0.169 177.393 177.300 -0.126 0.000 1.246 31 P CA -0.025 62.814 63.100 -0.434 0.000 0.795 31 P CB 0.756 32.086 31.700 -0.617 0.000 1.006 32 Y N 0.527 120.763 120.300 -0.108 0.000 2.286 32 Y HA 0.054 4.612 4.550 0.013 0.000 0.293 32 Y C 0.660 176.561 175.900 0.002 0.000 1.124 32 Y CA 1.195 59.292 58.100 -0.005 0.000 1.178 32 Y CB 0.240 38.757 38.460 0.094 0.000 1.010 32 Y HN 0.258 nan 8.280 nan 0.000 0.536 33 c N 1.335 120.026 118.600 0.153 0.000 2.634 33 c HA 0.680 5.258 4.570 0.014 0.000 0.313 33 c C -0.505 173.603 174.090 0.030 0.000 1.198 33 c CA -1.085 55.298 56.329 0.091 0.000 1.605 33 c CB 1.243 43.781 42.510 0.047 0.000 2.196 33 c HN 0.253 nan 8.230 nan 0.000 0.486 34 M N 1.833 121.479 119.600 0.075 0.000 2.446 34 M HA 0.678 5.166 4.480 0.014 0.000 0.294 34 M C -0.025 176.295 176.300 0.033 0.000 1.158 34 M CA 0.046 55.351 55.300 0.009 0.000 0.899 34 M CB 2.499 35.034 32.600 -0.108 0.000 1.687 34 M HN 0.985 nan 8.290 nan 0.000 0.455 35 G N 1.259 109.982 108.800 -0.128 0.000 2.606 35 G HA2 0.719 4.687 3.960 0.014 0.000 0.300 35 G HA3 0.719 4.687 3.960 0.014 0.000 0.300 35 G C -2.852 171.729 174.900 -0.532 0.000 1.360 35 G CA -0.593 44.362 45.100 -0.241 0.000 0.783 35 G HN 0.680 nan 8.290 nan 0.000 0.484 36 W N -0.577 120.594 121.300 -0.216 0.000 2.785 36 W HA 0.756 5.422 4.660 0.011 0.000 0.333 36 W C -1.218 175.139 176.519 -0.269 0.000 1.062 36 W CA -0.677 56.633 57.345 -0.059 0.000 1.233 36 W CB 2.032 31.553 29.460 0.101 0.000 1.413 36 W HN 0.310 nan 8.180 nan 0.000 0.489 37 F N 2.489 122.592 119.950 0.255 0.000 2.546 37 F HA 0.667 5.201 4.527 0.012 0.000 0.320 37 F C 0.345 176.292 175.800 0.245 0.000 1.076 37 F CA -1.385 56.745 58.000 0.216 0.000 0.928 37 F CB 1.877 41.039 39.000 0.270 0.000 1.189 37 F HN 0.233 nan 8.300 nan 0.000 0.465 38 R N 1.185 121.816 120.500 0.219 0.000 2.807 38 R HA 0.798 5.147 4.340 0.014 0.000 0.276 38 R C -1.708 174.642 176.300 0.084 0.000 0.979 38 R CA -1.124 54.939 56.100 -0.062 0.000 0.928 38 R CB 2.192 32.066 30.300 -0.710 0.000 1.191 38 R HN 0.560 nan 8.270 nan 0.000 0.471 39 Q N 1.822 121.683 119.800 0.101 0.000 2.290 39 Q HA 0.570 4.918 4.340 0.014 0.000 0.269 39 Q C -1.845 174.200 176.000 0.075 0.000 1.016 39 Q CA -0.335 55.542 55.803 0.123 0.000 0.754 39 Q CB 2.346 31.218 28.738 0.224 0.000 1.247 39 Q HN 0.860 nan 8.270 nan 0.000 0.451 40 A N 5.416 128.267 122.820 0.052 0.000 2.305 40 A HA 0.646 4.974 4.320 0.014 0.000 0.322 40 A C -1.922 175.692 177.584 0.050 0.000 1.187 40 A CA -1.658 50.410 52.037 0.052 0.000 0.825 40 A CB 0.590 19.618 19.000 0.046 0.000 1.164 40 A HN 0.795 nan 8.150 nan 0.000 0.498 41 P HA -0.223 nan 4.420 nan 0.000 0.222 41 P C 1.059 178.377 177.300 0.031 0.000 1.159 41 P CA 2.309 65.433 63.100 0.041 0.000 0.920 41 P CB 0.224 31.947 31.700 0.038 0.000 0.793 42 G N -1.304 107.514 108.800 0.029 0.000 4.125 42 G HA2 0.240 4.208 3.960 0.014 0.000 0.301 42 G HA3 0.240 4.208 3.960 0.014 0.000 0.301 42 G C -0.053 174.861 174.900 0.023 0.000 1.273 42 G CA -0.222 44.892 45.100 0.023 0.000 1.095 42 G HN 0.202 nan 8.290 nan 0.000 0.582 43 K N -0.303 120.113 120.400 0.025 0.000 2.499 43 K HA 0.334 4.662 4.320 0.014 0.000 0.277 43 K C -0.968 175.648 176.600 0.025 0.000 1.025 43 K CA -0.928 55.374 56.287 0.025 0.000 0.900 43 K CB 2.098 34.615 32.500 0.029 0.000 1.494 43 K HN 0.097 nan 8.250 nan 0.000 0.442 44 E N 1.736 121.951 120.200 0.026 0.000 2.354 44 E HA 0.052 4.410 4.350 0.014 0.000 0.269 44 E C -0.508 176.119 176.600 0.044 0.000 1.036 44 E CA -0.264 56.152 56.400 0.027 0.000 0.876 44 E CB 1.002 30.718 29.700 0.027 0.000 1.009 44 E HN 0.265 nan 8.360 nan 0.000 0.416 45 R N 2.591 123.119 120.500 0.047 0.000 2.570 45 R HA -0.030 4.319 4.340 0.014 0.000 0.277 45 R C -0.334 176.046 176.300 0.133 0.000 1.039 45 R CA 0.439 56.593 56.100 0.090 0.000 1.065 45 R CB 0.534 30.872 30.300 0.062 0.000 0.964 45 R HN 0.532 nan 8.270 nan 0.000 0.428 46 E N 2.231 122.527 120.200 0.160 0.000 2.210 46 E HA 0.293 4.651 4.350 0.014 0.000 0.266 46 E C -0.908 175.788 176.600 0.160 0.000 0.883 46 E CA -0.871 55.611 56.400 0.137 0.000 0.761 46 E CB 1.534 31.273 29.700 0.066 0.000 1.156 46 E HN 0.802 nan 8.360 nan 0.000 0.412 47 G N 2.685 111.534 108.800 0.082 0.000 2.360 47 G HA2 0.229 4.197 3.960 0.014 0.000 0.279 47 G HA3 0.229 4.197 3.960 0.014 0.000 0.279 47 G C 0.613 175.398 174.900 -0.192 0.000 1.189 47 G CA -0.404 44.510 45.100 -0.311 0.000 0.941 47 G HN 0.437 nan 8.290 nan 0.000 0.445 48 V N 2.484 122.302 119.914 -0.160 0.000 2.374 48 V HA 0.413 4.542 4.120 0.014 0.000 0.241 48 V C 1.492 177.652 176.094 0.109 0.000 1.034 48 V CA 1.974 64.317 62.300 0.072 0.000 1.037 48 V CB -0.428 31.564 31.823 0.282 0.000 0.682 48 V HN 0.974 nan 8.190 nan 0.000 0.463 49 A N -1.341 121.499 122.820 0.035 0.000 2.604 49 A HA 0.898 5.226 4.320 0.014 0.000 0.295 49 A C -0.994 176.549 177.584 -0.068 0.000 1.067 49 A CA 0.139 52.165 52.037 -0.018 0.000 0.683 49 A CB 1.597 20.693 19.000 0.161 0.000 1.281 49 A HN 0.756 nan 8.150 nan 0.000 0.407 50 A N 0.416 123.188 122.820 -0.081 0.000 2.594 50 A HA 0.914 5.243 4.320 0.014 0.000 0.291 50 A C -1.342 176.331 177.584 0.148 0.000 1.105 50 A CA -0.262 51.799 52.037 0.039 0.000 0.694 50 A CB 1.151 20.169 19.000 0.029 0.000 1.291 50 A HN 2.037 nan 8.150 nan 0.000 0.410 51 I N 0.317 120.993 120.570 0.177 0.000 2.722 51 I HA 0.354 4.532 4.170 0.014 0.000 0.292 51 I C -1.566 174.642 176.117 0.152 0.000 1.267 51 I CA -0.699 60.700 61.300 0.165 0.000 1.036 51 I CB 2.119 40.166 38.000 0.079 0.000 1.281 51 I HN 0.705 nan 8.210 nan 0.000 0.423 52 N N 7.723 126.520 118.700 0.162 0.000 2.411 52 N HA 0.303 5.052 4.740 0.014 0.000 0.259 52 N C -0.437 175.049 175.510 -0.039 0.000 1.103 52 N CA -0.279 52.794 53.050 0.038 0.000 0.954 52 N CB 0.569 39.089 38.487 0.055 0.000 1.085 52 N HN 0.404 nan 8.380 nan 0.000 0.485 53 M N 1.718 121.256 119.600 -0.104 0.000 2.248 53 M HA 0.112 4.600 4.480 0.014 0.000 0.345 53 M C 1.620 177.852 176.300 -0.113 0.000 1.243 53 M CA 0.621 55.861 55.300 -0.100 0.000 1.090 53 M CB -0.270 32.253 32.600 -0.128 0.000 1.683 53 M HN 0.844 nan 8.290 nan 0.000 0.450 54 G N 2.817 111.581 108.800 -0.059 0.000 4.365 54 G HA2 -0.283 3.686 3.960 0.014 0.000 0.214 54 G HA3 -0.283 3.686 3.960 0.014 0.000 0.214 54 G C 0.942 175.833 174.900 -0.016 0.000 1.450 54 G CA 0.529 45.603 45.100 -0.042 0.000 0.937 54 G HN 0.929 nan 8.290 nan 0.000 0.625 55 G N 0.496 109.289 108.800 -0.012 0.000 2.422 55 G HA2 0.386 4.354 3.960 0.014 0.000 0.218 55 G HA3 0.386 4.354 3.960 0.014 0.000 0.218 55 G C 2.142 177.059 174.900 0.027 0.000 1.140 55 G CA 2.255 47.372 45.100 0.028 0.000 0.775 55 G HN 2.460 nan 8.290 nan 0.000 0.545 56 G N -0.477 108.336 108.800 0.022 0.000 2.155 56 G HA2 -0.261 3.708 3.960 0.014 0.000 0.257 56 G HA3 -0.261 3.708 3.960 0.014 0.000 0.257 56 G C 0.378 175.282 174.900 0.006 0.000 0.983 56 G CA 0.141 45.253 45.100 0.021 0.000 0.676 56 G HN 0.358 nan 8.290 nan 0.000 0.528 57 I N 2.074 122.650 120.570 0.010 0.000 2.648 57 I HA 0.301 4.479 4.170 0.014 0.000 0.284 57 I C 1.340 177.304 176.117 -0.255 0.000 1.153 57 I CA 0.774 62.018 61.300 -0.093 0.000 1.426 57 I CB 0.319 38.308 38.000 -0.018 0.000 1.381 57 I HN 0.372 nan 8.210 nan 0.000 0.571 58 T N 3.916 118.218 114.554 -0.420 0.000 2.940 58 T HA 0.722 5.081 4.350 0.014 0.000 0.288 58 T C -0.872 173.271 174.700 -0.928 0.000 1.033 58 T CA -0.664 61.136 62.100 -0.500 0.000 1.033 58 T CB 1.725 70.456 68.868 -0.228 0.000 1.079 58 T HN 0.294 nan 8.240 nan 0.000 0.496 59 Y N -0.632 119.427 120.300 -0.402 0.000 2.524 59 Y HA 0.674 5.232 4.550 0.013 0.000 0.347 59 Y C -1.123 174.417 175.900 -0.600 0.000 1.005 59 Y CA -1.385 56.524 58.100 -0.317 0.000 1.025 59 Y CB 1.842 40.207 38.460 -0.159 0.000 1.275 59 Y HN 0.712 nan 8.280 nan 0.000 0.460 60 Y N 0.114 120.499 120.300 0.141 0.000 2.524 60 Y HA 0.713 5.271 4.550 0.014 0.000 0.347 60 Y C -0.018 175.903 175.900 0.035 0.000 1.005 60 Y CA -1.641 56.503 58.100 0.074 0.000 1.025 60 Y CB 1.837 40.321 38.460 0.040 0.000 1.275 60 Y HN 0.779 nan 8.280 nan 0.000 0.460 61 A N 1.410 124.329 122.820 0.165 0.000 2.407 61 A HA 0.145 4.473 4.320 0.014 0.000 0.248 61 A C 0.837 178.453 177.584 0.053 0.000 1.082 61 A CA -0.188 51.892 52.037 0.072 0.000 0.785 61 A CB 0.156 19.172 19.000 0.027 0.000 1.020 61 A HN 0.901 nan 8.150 nan 0.000 0.489 62 D N 1.355 121.772 120.400 0.028 0.000 2.149 62 D HA -0.161 4.487 4.640 0.014 0.000 0.198 62 D C 2.201 178.474 176.300 -0.046 0.000 0.990 62 D CA 2.043 56.043 54.000 0.001 0.000 0.839 62 D CB -0.208 40.593 40.800 0.002 0.000 0.948 62 D HN 0.712 nan 8.370 nan 0.000 0.460 63 S N 0.006 115.671 115.700 -0.058 0.000 2.537 63 S HA -0.090 4.388 4.470 0.014 0.000 0.240 63 S C 1.730 176.199 174.600 -0.219 0.000 0.981 63 S CA 1.015 59.153 58.200 -0.103 0.000 0.948 63 S CB -0.184 62.970 63.200 -0.077 0.000 0.759 63 S HN 0.243 nan 8.310 nan 0.000 0.531 64 V N -4.118 115.636 119.914 -0.266 0.000 3.382 64 V HA 0.436 4.565 4.120 0.014 0.000 0.296 64 V C 0.072 175.950 176.094 -0.359 0.000 1.529 64 V CA -0.830 61.149 62.300 -0.535 0.000 1.048 64 V CB -0.531 30.739 31.823 -0.921 0.000 0.878 64 V HN 0.133 nan 8.190 nan 0.000 0.442 65 K N 1.876 122.145 120.400 -0.218 0.000 2.484 65 K HA 0.411 4.739 4.320 0.014 0.000 0.280 65 K C 1.361 177.831 176.600 -0.217 0.000 1.013 65 K CA 1.146 57.290 56.287 -0.238 0.000 1.029 65 K CB 0.497 32.923 32.500 -0.123 0.000 0.902 65 K HN 0.775 nan 8.250 nan 0.000 0.481 66 G N 2.788 111.438 108.800 -0.250 0.000 2.205 66 G HA2 -0.321 3.647 3.960 0.014 0.000 0.261 66 G HA3 -0.321 3.647 3.960 0.014 0.000 0.261 66 G C 0.870 175.708 174.900 -0.104 0.000 0.980 66 G CA 0.450 45.457 45.100 -0.155 0.000 0.632 66 G HN 0.696 nan 8.290 nan 0.000 0.533 67 R N -1.544 118.895 120.500 -0.101 0.000 2.276 67 R HA 0.370 4.718 4.340 0.014 0.000 0.195 67 R C 0.192 176.674 176.300 0.304 0.000 0.908 67 R CA 0.256 56.386 56.100 0.049 0.000 1.083 67 R CB 0.393 30.692 30.300 -0.003 0.000 1.182 67 R HN 0.253 nan 8.270 nan 0.000 0.608 68 F N 0.785 120.662 119.950 -0.122 0.000 2.470 68 F HA 0.470 5.007 4.527 0.016 0.000 0.329 68 F C 0.153 175.899 175.800 -0.090 0.000 1.072 68 F CA -1.134 56.827 58.000 -0.065 0.000 0.989 68 F CB 1.936 40.960 39.000 0.041 0.000 1.193 68 F HN -0.295 nan 8.300 nan 0.000 0.481 69 T N 3.458 118.142 114.554 0.217 0.000 2.991 69 T HA 0.491 4.849 4.350 0.014 0.000 0.303 69 T C -0.927 173.945 174.700 0.287 0.000 1.015 69 T CA -0.395 61.856 62.100 0.252 0.000 1.007 69 T CB 1.837 70.770 68.868 0.109 0.000 1.034 69 T HN 0.528 nan 8.240 nan 0.000 0.446 70 I N 3.269 124.076 120.570 0.396 0.000 2.460 70 I HA 0.765 4.943 4.170 0.014 0.000 0.298 70 I C -0.294 175.954 176.117 0.218 0.000 0.989 70 I CA -0.073 61.384 61.300 0.261 0.000 1.173 70 I CB 1.051 39.181 38.000 0.216 0.000 1.338 70 I HN 0.822 nan 8.210 nan 0.000 0.456 71 S N 5.624 121.461 115.700 0.229 0.000 2.625 71 S HA 0.555 5.033 4.470 0.014 0.000 0.271 71 S C -1.307 173.430 174.600 0.228 0.000 1.161 71 S CA -0.926 57.398 58.200 0.205 0.000 0.820 71 S CB 1.791 65.110 63.200 0.198 0.000 1.137 71 S HN 0.749 nan 8.310 nan 0.000 0.470 72 Q N -0.002 119.904 119.800 0.175 0.000 2.387 72 Q HA 0.512 4.860 4.340 0.014 0.000 0.273 72 Q C -0.576 175.538 176.000 0.191 0.000 1.089 72 Q CA -0.851 55.031 55.803 0.130 0.000 0.824 72 Q CB 1.758 30.525 28.738 0.048 0.000 1.367 72 Q HN 0.611 nan 8.270 nan 0.000 0.443 73 D N 1.399 121.917 120.400 0.197 0.000 2.271 73 D HA -0.135 4.514 4.640 0.014 0.000 0.206 73 D C 0.800 177.159 176.300 0.097 0.000 0.967 73 D CA 1.110 55.243 54.000 0.221 0.000 0.867 73 D CB 0.168 41.132 40.800 0.273 0.000 0.960 73 D HN 0.996 nan 8.370 nan 0.000 0.509 74 N N -0.677 118.052 118.700 0.048 0.000 2.568 74 N HA -0.423 4.326 4.740 0.014 0.000 0.218 74 N C 1.556 177.074 175.510 0.014 0.000 0.244 74 N CA 1.734 54.793 53.050 0.015 0.000 4.081 74 N CB -1.542 36.958 38.487 0.020 0.000 0.872 74 N HN 0.160 nan 8.380 nan 0.000 0.235 75 A N 1.025 123.863 122.820 0.030 0.000 2.009 75 A HA -0.226 4.103 4.320 0.014 0.000 0.222 75 A C 1.480 179.078 177.584 0.024 0.000 1.175 75 A CA 2.453 54.507 52.037 0.028 0.000 0.651 75 A CB -0.468 18.555 19.000 0.037 0.000 0.815 75 A HN 0.744 nan 8.150 nan 0.000 0.459 76 K N -2.384 118.032 120.400 0.026 0.000 2.646 76 K HA 0.278 4.607 4.320 0.014 0.000 0.206 76 K C -0.064 176.531 176.600 -0.009 0.000 1.069 76 K CA -0.266 56.032 56.287 0.018 0.000 1.067 76 K CB 0.000 32.521 32.500 0.036 0.000 0.807 76 K HN 0.054 nan 8.250 nan 0.000 0.482 77 N N 1.417 120.098 118.700 -0.031 0.000 2.707 77 N HA -0.131 4.617 4.740 0.014 0.000 0.253 77 N C -1.378 174.075 175.510 -0.095 0.000 0.998 77 N CA 1.238 54.243 53.050 -0.075 0.000 0.751 77 N CB -0.975 37.466 38.487 -0.077 0.000 0.920 77 N HN 0.507 nan 8.380 nan 0.000 0.539 78 T N -1.024 113.466 114.554 -0.107 0.000 2.876 78 T HA 0.728 5.086 4.350 0.014 0.000 0.289 78 T C 0.017 174.537 174.700 -0.301 0.000 1.014 78 T CA -0.550 61.430 62.100 -0.200 0.000 0.986 78 T CB 2.328 71.076 68.868 -0.201 0.000 1.021 78 T HN 0.123 nan 8.240 nan 0.000 0.458 79 V N 0.365 120.061 119.914 -0.363 0.000 3.001 79 V HA 0.843 4.971 4.120 0.014 0.000 0.314 79 V C -1.918 173.940 176.094 -0.394 0.000 1.099 79 V CA -1.133 61.010 62.300 -0.261 0.000 0.989 79 V CB 1.552 33.372 31.823 -0.005 0.000 1.040 79 V HN 0.831 nan 8.190 nan 0.000 0.434 80 Y N 1.957 122.395 120.300 0.229 0.000 2.462 80 Y HA 0.806 5.363 4.550 0.012 0.000 0.346 80 Y C -0.570 175.377 175.900 0.078 0.000 0.976 80 Y CA -1.026 57.165 58.100 0.151 0.000 1.044 80 Y CB 2.193 40.684 38.460 0.052 0.000 1.230 80 Y HN 0.703 nan 8.280 nan 0.000 0.455 81 L N 4.577 125.763 121.223 -0.061 0.000 2.345 81 L HA 0.550 4.898 4.340 0.014 0.000 0.274 81 L C -1.666 175.009 176.870 -0.325 0.000 0.999 81 L CA -0.811 53.831 54.840 -0.329 0.000 0.849 81 L CB 0.993 42.421 42.059 -1.051 0.000 1.220 81 L HN 0.600 nan 8.230 nan 0.000 0.422 82 L N 6.099 127.214 121.223 -0.179 0.000 2.261 82 L HA 0.558 4.906 4.340 0.014 0.000 0.289 82 L C -0.798 175.891 176.870 -0.301 0.000 1.059 82 L CA 0.108 54.829 54.840 -0.199 0.000 0.816 82 L CB 0.796 42.803 42.059 -0.086 0.000 1.191 82 L HN 0.635 nan 8.230 nan 0.000 0.431 83 M N 5.415 124.731 119.600 -0.472 0.000 2.047 83 M HA 0.397 4.886 4.480 0.014 0.000 0.342 83 M C -0.515 175.650 176.300 -0.225 0.000 1.058 83 M CA -0.294 54.608 55.300 -0.664 0.000 0.991 83 M CB 0.767 32.659 32.600 -1.180 0.000 1.474 83 M HN 0.549 nan 8.290 nan 0.000 0.419 84 N N 0.667 119.368 118.700 0.002 0.000 2.485 84 N HA 0.373 5.121 4.740 0.014 0.000 0.280 84 N C -0.108 175.461 175.510 0.099 0.000 1.205 84 N CA -0.222 52.843 53.050 0.025 0.000 0.959 84 N CB 1.597 40.095 38.487 0.017 0.000 1.206 84 N HN 0.636 nan 8.380 nan 0.000 0.545 85 S N -0.267 115.462 115.700 0.049 0.000 3.550 85 S HA -0.185 4.293 4.470 0.014 0.000 0.372 85 S C 0.262 174.913 174.600 0.085 0.000 0.966 85 S CA 0.152 58.383 58.200 0.051 0.000 1.229 85 S CB -1.658 61.565 63.200 0.038 0.000 0.917 85 S HN 0.379 nan 8.310 nan 0.000 0.496 86 L N 1.028 122.301 121.223 0.083 0.000 2.461 86 L HA 0.217 4.565 4.340 0.014 0.000 0.272 86 L C 0.942 177.856 176.870 0.074 0.000 1.197 86 L CA 0.604 55.508 54.840 0.108 0.000 0.836 86 L CB 0.343 42.432 42.059 0.050 0.000 1.105 86 L HN 0.414 nan 8.230 nan 0.000 0.477 87 E N 3.052 123.305 120.200 0.087 0.000 2.299 87 E HA 0.277 4.635 4.350 0.014 0.000 0.265 87 E C -1.978 174.662 176.600 0.066 0.000 0.911 87 E CA -1.739 54.696 56.400 0.058 0.000 0.789 87 E CB 1.502 31.230 29.700 0.046 0.000 1.246 87 E HN 0.283 nan 8.360 nan 0.000 0.427 88 P HA -0.157 nan 4.420 nan 0.000 0.219 88 P C 0.207 177.548 177.300 0.067 0.000 1.146 88 P CA 1.106 64.238 63.100 0.053 0.000 0.808 88 P CB 0.235 31.957 31.700 0.037 0.000 0.779 89 E N -0.725 119.513 120.200 0.063 0.000 2.409 89 E HA -0.125 4.233 4.350 0.014 0.000 0.198 89 E C 1.173 177.834 176.600 0.102 0.000 1.024 89 E CA 0.793 57.233 56.400 0.066 0.000 0.861 89 E CB -0.898 28.828 29.700 0.044 0.000 0.788 89 E HN 0.348 nan 8.360 nan 0.000 0.521 90 D N 0.220 120.707 120.400 0.144 0.000 2.349 90 D HA -0.012 4.636 4.640 0.014 0.000 0.224 90 D C -0.031 176.449 176.300 0.300 0.000 1.029 90 D CA 0.396 54.549 54.000 0.255 0.000 0.879 90 D CB 0.017 41.010 40.800 0.321 0.000 0.906 90 D HN 0.049 nan 8.370 nan 0.000 0.528 91 T N 1.411 116.080 114.554 0.192 0.000 2.902 91 T HA 0.413 4.772 4.350 0.014 0.000 0.301 91 T C 0.271 175.086 174.700 0.193 0.000 1.012 91 T CA 0.119 62.329 62.100 0.183 0.000 1.151 91 T CB 0.967 69.900 68.868 0.108 0.000 0.946 91 T HN 0.192 nan 8.240 nan 0.000 0.542 92 A N 3.387 126.354 122.820 0.245 0.000 2.452 92 A HA 0.530 4.858 4.320 0.014 0.000 0.294 92 A C -1.494 176.204 177.584 0.190 0.000 1.010 92 A CA -0.945 51.175 52.037 0.139 0.000 0.613 92 A CB 0.489 19.466 19.000 -0.039 0.000 1.363 92 A HN 0.703 nan 8.150 nan 0.000 0.463 93 I N 1.297 121.908 120.570 0.069 0.000 2.325 93 I HA 0.351 4.529 4.170 0.014 0.000 0.291 93 I C -1.066 175.001 176.117 -0.084 0.000 1.019 93 I CA -0.165 61.131 61.300 -0.006 0.000 1.302 93 I CB 0.610 38.543 38.000 -0.113 0.000 1.401 93 I HN 0.533 nan 8.210 nan 0.000 0.485 94 Y N 6.067 126.317 120.300 -0.082 0.000 2.320 94 Y HA 0.412 4.970 4.550 0.013 0.000 0.334 94 Y C -0.575 175.371 175.900 0.077 0.000 1.055 94 Y CA -0.276 57.892 58.100 0.115 0.000 1.143 94 Y CB 0.889 39.431 38.460 0.136 0.000 1.193 94 Y HN 0.331 nan 8.280 nan 0.000 0.477 95 Y N 1.633 122.248 120.300 0.525 0.000 2.364 95 Y HA 0.415 4.972 4.550 0.013 0.000 0.340 95 Y C 0.030 176.053 175.900 0.205 0.000 0.975 95 Y CA -1.046 57.304 58.100 0.417 0.000 1.089 95 Y CB 1.423 40.187 38.460 0.506 0.000 1.192 95 Y HN 0.658 nan 8.280 nan 0.000 0.454 96 c N 3.209 121.810 118.600 0.003 0.000 2.466 96 c HA 0.928 5.507 4.570 0.014 0.000 0.379 96 c C 0.081 173.920 174.090 -0.419 0.000 1.251 96 c CA -0.048 55.867 56.329 -0.689 0.000 2.263 96 c CB -1.037 41.009 42.510 -0.774 0.000 2.511 96 c HN 0.925 nan 8.230 nan 0.000 0.573 97 A N 3.458 125.954 122.820 -0.540 0.000 2.594 97 A HA 0.967 5.295 4.320 0.014 0.000 0.291 97 A C -0.968 176.487 177.584 -0.216 0.000 1.105 97 A CA 0.039 51.705 52.037 -0.618 0.000 0.694 97 A CB 1.242 19.423 19.000 -1.365 0.000 1.291 97 A HN 2.173 nan 8.150 nan 0.000 0.410 98 A N 0.274 123.024 122.820 -0.117 0.000 2.539 98 A HA 0.739 5.067 4.320 0.014 0.000 0.296 98 A C -1.872 175.648 177.584 -0.107 0.000 1.073 98 A CA -0.356 51.664 52.037 -0.029 0.000 0.700 98 A CB 1.638 20.591 19.000 -0.078 0.000 1.296 98 A HN 0.776 nan 8.150 nan 0.000 0.405 99 D N 0.853 121.099 120.400 -0.256 0.000 2.414 99 D HA 0.451 5.100 4.640 0.014 0.000 0.232 99 D C 0.385 176.632 176.300 -0.088 0.000 1.070 99 D CA -0.114 53.710 54.000 -0.294 0.000 0.839 99 D CB 1.460 41.983 40.800 -0.461 0.000 1.079 99 D HN 0.215 nan 8.370 nan 0.000 0.521 100 S N 1.571 117.254 115.700 -0.029 0.000 2.603 100 S HA 0.020 4.498 4.470 0.014 0.000 0.220 100 S C 0.799 175.362 174.600 -0.061 0.000 0.967 100 S CA -0.022 58.227 58.200 0.082 0.000 0.920 100 S CB 0.162 63.462 63.200 0.167 0.000 0.773 100 S HN 0.480 nan 8.310 nan 0.000 0.529 101 T N 4.048 118.446 114.554 -0.260 0.000 2.834 101 T HA 0.191 4.550 4.350 0.014 0.000 0.298 101 T C 0.054 174.404 174.700 -0.584 0.000 0.966 101 T CA 0.070 61.849 62.100 -0.534 0.000 1.141 101 T CB 0.186 68.458 68.868 -0.994 0.000 0.905 101 T HN 0.047 nan 8.240 nan 0.000 0.535 102 I N 4.905 125.258 120.570 -0.361 0.000 2.269 102 I HA 0.200 4.378 4.170 0.014 0.000 0.293 102 I C 0.134 176.061 176.117 -0.317 0.000 1.106 102 I CA -0.970 60.247 61.300 -0.139 0.000 1.248 102 I CB -0.821 37.196 38.000 0.029 0.000 1.444 102 I HN 0.591 nan 8.210 nan 0.000 0.497 103 Y N 3.697 123.761 120.300 -0.394 0.000 2.578 103 Y HA 0.152 4.710 4.550 0.014 0.000 0.339 103 Y C 1.550 177.403 175.900 -0.079 0.000 1.231 103 Y CA 0.341 58.232 58.100 -0.348 0.000 1.461 103 Y CB 0.680 38.768 38.460 -0.619 0.000 1.323 103 Y HN 0.665 nan 8.280 nan 0.000 0.590 104 A N 1.794 124.667 122.820 0.089 0.000 1.840 104 A HA -0.014 4.315 4.320 0.014 0.000 0.214 104 A C 1.060 178.731 177.584 0.145 0.000 1.198 104 A CA 1.115 53.208 52.037 0.093 0.000 0.608 104 A CB -0.935 18.097 19.000 0.053 0.000 0.839 104 A HN 0.660 nan 8.150 nan 0.000 0.443 105 S N -1.951 113.837 115.700 0.147 0.000 2.672 105 S HA 0.475 4.953 4.470 0.014 0.000 0.276 105 S C -0.313 174.435 174.600 0.246 0.000 1.207 105 S CA -0.665 57.639 58.200 0.172 0.000 1.002 105 S CB 0.386 63.659 63.200 0.123 0.000 0.998 105 S HN 0.358 nan 8.310 nan 0.000 0.542 106 Y N 1.695 122.083 120.300 0.148 0.000 2.717 106 Y HA 0.218 4.776 4.550 0.014 0.000 0.330 106 Y C -0.516 175.474 175.900 0.150 0.000 1.217 106 Y CA 0.154 58.369 58.100 0.191 0.000 1.506 106 Y CB 0.008 38.545 38.460 0.128 0.000 1.268 106 Y HN 0.688 nan 8.280 nan 0.000 0.561 107 Y N 5.227 125.205 120.300 -0.537 0.000 2.391 107 Y HA 0.393 4.951 4.550 0.013 0.000 0.341 107 Y C -1.040 174.472 175.900 -0.646 0.000 0.965 107 Y CA -1.377 56.331 58.100 -0.653 0.000 1.067 107 Y CB 1.158 38.901 38.460 -1.196 0.000 1.199 107 Y HN 0.649 nan 8.280 nan 0.000 0.450 108 E N 4.905 124.420 120.200 -1.143 0.000 2.167 108 E HA 0.179 4.537 4.350 0.014 0.000 0.284 108 E C 0.061 175.902 176.600 -1.265 0.000 1.016 108 E CA -0.343 55.537 56.400 -0.867 0.000 0.817 108 E CB 0.901 30.340 29.700 -0.436 0.000 1.080 108 E HN 0.835 nan 8.360 nan 0.000 0.397 109 c N 2.833 120.897 118.600 -0.892 0.000 2.422 109 c HA -0.076 4.502 4.570 0.014 0.000 0.286 109 c C 2.303 176.002 174.090 -0.651 0.000 1.412 109 c CA 1.048 57.055 56.329 -0.536 0.000 1.786 109 c CB -1.043 41.427 42.510 -0.067 0.000 1.835 109 c HN 0.983 nan 8.230 nan 0.000 0.533 110 G N -1.162 106.703 108.800 -1.559 0.000 2.534 110 G HA2 -0.184 3.784 3.960 0.014 0.000 0.217 110 G HA3 -0.184 3.784 3.960 0.014 0.000 0.217 110 G C 1.400 176.085 174.900 -0.359 0.000 1.128 110 G CA 0.616 45.161 45.100 -0.926 0.000 0.784 110 G HN 0.727 nan 8.290 nan 0.000 0.542 111 H N 1.238 120.042 119.070 -0.443 0.000 2.270 111 H HA -0.093 4.471 4.556 0.013 0.000 0.299 111 H C 2.729 178.105 175.328 0.079 0.000 1.077 111 H CA 1.812 57.758 56.048 -0.170 0.000 1.294 111 H CB -0.565 29.068 29.762 -0.215 0.000 1.371 111 H HN 0.266 nan 8.280 nan 0.000 0.491 112 G N 1.103 110.055 108.800 0.253 0.000 2.448 112 G HA2 -0.216 3.752 3.960 0.014 0.000 0.219 112 G HA3 -0.216 3.752 3.960 0.014 0.000 0.219 112 G C 1.861 176.977 174.900 0.360 0.000 1.127 112 G CA 0.676 46.048 45.100 0.454 0.000 0.766 112 G HN 0.411 nan 8.290 nan 0.000 0.552 113 L N 1.922 123.261 121.223 0.192 0.000 2.046 113 L HA -0.045 4.303 4.340 0.014 0.000 0.208 113 L C 2.886 179.764 176.870 0.014 0.000 1.077 113 L CA 2.650 57.465 54.840 -0.042 0.000 0.747 113 L CB -0.408 41.526 42.059 -0.208 0.000 0.896 113 L HN 0.290 nan 8.230 nan 0.000 0.432 114 S N -3.043 112.643 115.700 -0.024 0.000 2.548 114 S HA 0.020 4.499 4.470 0.014 0.000 0.215 114 S C 1.161 175.749 174.600 -0.019 0.000 0.976 114 S CA 0.311 58.500 58.200 -0.019 0.000 0.908 114 S CB -0.861 62.317 63.200 -0.036 0.000 0.781 114 S HN 0.577 nan 8.310 nan 0.000 0.519 115 T N -1.916 112.611 114.554 -0.045 0.000 3.255 115 T HA 0.620 4.978 4.350 0.014 0.000 0.243 115 T C 1.117 175.862 174.700 0.076 0.000 1.057 115 T CA 0.037 62.108 62.100 -0.049 0.000 1.121 115 T CB -0.211 68.510 68.868 -0.244 0.000 1.104 115 T HN 0.943 nan 8.240 nan 0.000 0.571 116 G N 0.420 109.293 108.800 0.122 0.000 2.148 116 G HA2 0.065 4.033 3.960 0.014 0.000 0.254 116 G HA3 0.065 4.033 3.960 0.014 0.000 0.254 116 G C 1.040 176.033 174.900 0.155 0.000 0.981 116 G CA 0.231 45.410 45.100 0.131 0.000 0.670 116 G HN 2.038 nan 8.290 nan 0.000 0.528 117 G N -1.791 107.170 108.800 0.269 0.000 2.132 117 G HA2 -0.135 3.834 3.960 0.014 0.000 0.234 117 G HA3 -0.135 3.834 3.960 0.014 0.000 0.234 117 G C 0.356 175.490 174.900 0.390 0.000 0.989 117 G CA 0.508 45.739 45.100 0.218 0.000 0.676 117 G HN 1.978 nan 8.290 nan 0.000 0.522 118 Y N 0.808 121.261 120.300 0.254 0.000 2.805 118 Y HA 0.282 4.841 4.550 0.015 0.000 0.331 118 Y C 1.717 177.800 175.900 0.305 0.000 1.241 118 Y CA 1.997 60.234 58.100 0.228 0.000 1.546 118 Y CB 0.430 38.996 38.460 0.175 0.000 1.248 118 Y HN 1.366 nan 8.280 nan 0.000 0.559 119 G N 3.678 112.257 108.800 -0.367 0.000 2.284 119 G HA2 -0.355 3.613 3.960 0.014 0.000 0.247 119 G HA3 -0.355 3.613 3.960 0.014 0.000 0.247 119 G C -0.202 174.617 174.900 -0.136 0.000 1.012 119 G CA 0.124 45.075 45.100 -0.249 0.000 0.618 119 G HN 0.650 nan 8.290 nan 0.000 0.521 120 Y N 2.653 122.976 120.300 0.037 0.000 2.613 120 Y HA 0.387 4.944 4.550 0.012 0.000 0.354 120 Y C 1.544 177.514 175.900 0.116 0.000 1.063 120 Y CA 0.239 58.347 58.100 0.014 0.000 1.384 120 Y CB 0.460 38.860 38.460 -0.099 0.000 1.199 120 Y HN 0.473 nan 8.280 nan 0.000 0.517 121 D N -1.406 119.055 120.400 0.100 0.000 2.346 121 D HA 0.030 4.679 4.640 0.014 0.000 0.206 121 D C -0.039 176.391 176.300 0.217 0.000 1.001 121 D CA 0.203 54.285 54.000 0.137 0.000 0.871 121 D CB 0.310 41.114 40.800 0.007 0.000 0.943 121 D HN 0.170 nan 8.370 nan 0.000 0.518 122 S N -0.442 115.339 115.700 0.134 0.000 2.482 122 S HA 0.537 5.015 4.470 0.014 0.000 0.303 122 S C -1.418 173.188 174.600 0.010 0.000 1.091 122 S CA -0.874 57.415 58.200 0.149 0.000 1.057 122 S CB 0.875 64.142 63.200 0.113 0.000 1.031 122 S HN 0.217 nan 8.310 nan 0.000 0.485 123 W N 0.813 122.122 121.300 0.016 0.000 2.915 123 W HA 0.645 5.312 4.660 0.012 0.000 0.337 123 W C 0.526 177.081 176.519 0.060 0.000 1.102 123 W CA -0.706 56.651 57.345 0.019 0.000 1.224 123 W CB 1.072 30.500 29.460 -0.052 0.000 1.416 123 W HN 0.846 nan 8.180 nan 0.000 0.503 124 G N 0.983 109.950 108.800 0.279 0.000 2.621 124 G HA2 0.178 4.146 3.960 0.014 0.000 0.271 124 G HA3 0.178 4.146 3.960 0.014 0.000 0.271 124 G C 0.376 175.498 174.900 0.370 0.000 1.236 124 G CA -0.315 44.932 45.100 0.245 0.000 0.958 124 G HN 0.451 nan 8.290 nan 0.000 0.512 125 Q N -0.410 119.551 119.800 0.268 0.000 2.432 125 Q HA 0.190 4.538 4.340 0.014 0.000 0.205 125 Q C 1.184 177.340 176.000 0.259 0.000 0.945 125 Q CA 0.846 56.808 55.803 0.264 0.000 0.924 125 Q CB 0.280 29.111 28.738 0.155 0.000 1.016 125 Q HN 1.187 nan 8.270 nan 0.000 0.503 126 G N 0.714 109.590 108.800 0.128 0.000 2.911 126 G HA2 -0.131 3.837 3.960 0.014 0.000 0.686 126 G HA3 -0.131 3.837 3.960 0.014 0.000 0.686 126 G C -0.752 174.076 174.900 -0.119 0.000 1.136 126 G CA -0.535 44.349 45.100 -0.360 0.000 0.764 126 G HN 0.014 nan 8.290 nan 0.000 0.626 127 T N 2.333 116.847 114.554 -0.066 0.000 2.809 127 T HA 0.532 4.890 4.350 0.014 0.000 0.284 127 T C 0.240 174.969 174.700 0.048 0.000 0.992 127 T CA -0.385 61.736 62.100 0.034 0.000 0.957 127 T CB 1.687 70.616 68.868 0.101 0.000 0.942 127 T HN 0.850 nan 8.240 nan 0.000 0.439 128 Q N 2.588 122.407 119.800 0.032 0.000 2.332 128 Q HA 0.449 4.797 4.340 0.014 0.000 0.263 128 Q C -1.168 174.860 176.000 0.046 0.000 0.979 128 Q CA -0.040 55.797 55.803 0.056 0.000 0.885 128 Q CB 0.578 29.338 28.738 0.038 0.000 1.218 128 Q HN 0.471 nan 8.270 nan 0.000 0.405 129 V N 4.202 124.170 119.914 0.091 0.000 2.525 129 V HA 0.487 4.615 4.120 0.014 0.000 0.299 129 V C -0.848 175.284 176.094 0.065 0.000 1.034 129 V CA -0.647 61.660 62.300 0.012 0.000 0.863 129 V CB 2.235 33.984 31.823 -0.123 0.000 0.999 129 V HN 0.898 nan 8.190 nan 0.000 0.423 130 T N 4.368 118.936 114.554 0.023 0.000 2.847 130 T HA 0.487 4.845 4.350 0.014 0.000 0.291 130 T C -0.484 174.228 174.700 0.020 0.000 0.998 130 T CA -0.392 61.730 62.100 0.036 0.000 0.967 130 T CB 1.542 70.427 68.868 0.028 0.000 0.954 130 T HN 0.290 nan 8.240 nan 0.000 0.441 131 V N 4.352 124.287 119.914 0.035 0.000 2.311 131 V HA 0.421 4.549 4.120 0.014 0.000 0.275 131 V C 0.625 176.735 176.094 0.025 0.000 1.022 131 V CA -0.780 61.535 62.300 0.025 0.000 0.830 131 V CB 0.880 32.728 31.823 0.042 0.000 1.012 131 V HN 1.048 nan 8.190 nan 0.000 0.452 132 S N 3.618 119.327 115.700 0.015 0.000 2.632 132 S HA 0.597 5.075 4.470 0.014 0.000 0.271 132 S C 0.346 174.954 174.600 0.013 0.000 1.260 132 S CA -0.491 57.718 58.200 0.014 0.000 1.010 132 S CB 1.499 64.704 63.200 0.009 0.000 0.965 132 S HN 0.904 nan 8.310 nan 0.000 0.534 133 S N 1.086 116.794 115.700 0.013 0.000 2.603 133 S HA 0.418 4.896 4.470 0.014 0.000 0.268 133 S C 0.132 174.737 174.600 0.007 0.000 1.317 133 S CA -0.913 57.294 58.200 0.011 0.000 1.012 133 S CB 0.168 63.375 63.200 0.012 0.000 0.926 133 S HN 0.762 nan 8.310 nan 0.000 0.539 134 R N 0.449 120.953 120.500 0.006 0.000 2.726 134 R HA 0.602 4.951 4.340 0.014 0.000 0.272 134 R C 0.937 177.239 176.300 0.003 0.000 1.097 134 R CA -0.023 56.080 56.100 0.004 0.000 1.198 134 R CB 0.082 30.384 30.300 0.003 0.000 1.114 134 R HN 0.867 nan 8.270 nan 0.000 0.550 135 R N 0.000 120.501 120.500 0.002 0.000 2.786 135 R HA 0.000 4.348 4.340 0.014 0.000 0.208 135 R CA 0.000 56.101 56.100 0.002 0.000 0.921 135 R CB 0.000 nan 30.300 nan 0.000 0.687 135 R HN 0.000 nan 8.270 nan 0.000 0.535